Vibrational spectroscopic and DFT calculation studies of a new organic–inorganic compound of bis (4-acetylanilinium) tetrachlorocadmiate (II)

• The optimized molecular geometry of [C8H10NO]2CdCl4 compound was investigated.
• Vibrational wavenumbers calculations based on DFT were reported and discussed.
• The FT-IR spectra of [C8H10NO] ligand and its complex [C8H10NO]2CdCl4 were compared.

The FT-IR and Raman vibrational spectra of bis (4-acetylanilinium) tetrachlorocadmiate (II) compound have been measured at room temperature by FT-infrared spectroscopy (4000–400 cm−1) on polycrystalline samples, and by Raman spectroscopy (3600–30 cm−1) on monocrystals. The structure of the [C8H10NO] 2CdCl4 formed by two cations [C8H10NO]+ of same type and one type of anion [CdCl4]2− was optimized by density functional theory (DFT) using the B3LYP method. The theoretical wavenumbers spectra were scaled by multiple scaling factors, yielding a good agreement between the experimentally recorded and the theoretically calculated values. Root mean square (rms) value was calculated and the small difference between experimental and calculated modes has been interpreted by intermolecular interactions in the crystal. The comparison between the [C8H9NO] ligand and the [C8H10NO]2[CdCl4] compound of the Raman spectra showed a decrease in the wavenumber of the bands assigned to the stretching vibration of (NH3) group in the compound due to the effect of the protonation of the nitrogen.

Optimized geometry of the symmetric unit of the [C8H10NO] 2CdCl4 compound by the B3LYP/LANL2DZ method.Figure optionsDownload as PowerPoint slide